Abstract
References
- Alicea-Velázquez, N.L., & Boggon, T.J. (2011). TheUse of Structural Biology in Janus Kinase Targeted Drug Discovery. Current Drug Targets, 12(4), 546- 555. doi: 10.2174/138945011794751528
- Andraos, R., Qian, Z., Bonenfant, D., Rubert, J., Vangrevelinghe, E., Scheufler, C., Marque, F., Régnier, C. H., De Pover, A., Ryckelynck, H., Bhagwat, N., Koppikar, P., Goel, A., Wyder, L., Tavares, G., Baffert, F., Pissot-Soldermann, C., Manley, P. W., Gaul, C., Voshol, H., & Radimerski, T. (2012). Modulation of Activation-Loop Phosphorylation by JAK Inhibitors Is Binding Mode Dependent. Cancer Discovery, 2(6), 512- 523. doi: 10.1158/2159-8290.CD-11-0324
Abstract
Ginger (Zingiber officinale Roscoe) has been widely recognized for its culinary and medicinal applications; however, its potential anticancer activity remains understudied. This research aimed to identify novel lead compounds exhibiting high bioavailability and low toxicity, akin to 6-gingerol, through an in silico screening approach using ChemMine Tools depending on the PubChem fingerprints. The screened compounds were further analyzed using target fishing servers to identify putative kinase targets. Molecular docking studies were conducted on selected kinases including BRAF, JAK1/2, ERK1(MAPK3), and p38γ. Computational analysis was performed to evaluate the pharmacokinetics, drug-likeness, and toxicity profiles of the compounds, shedding light on their safety and bioavailability. Notably, the following compounds exhibited promising anticancer potential: 6-gingerol, vanylglycol, vanillylmandelic acid, L-(+)-vanilmandelic acid, dehydrozingerone, 2-methoxyestrone, methylvanillate, dihydroconiferyl aldehyde, pratensein, acetovanillone, acetosyringone, licochalcone B, isoferulic acid, curcumin PE, and coniferaldehyde. These findings suggest that these compounds warrant further investigation as potential candidates for anti-cancer therapies and should be considered for future lead optimization studies.
Keywords
6-gingerol anticancer chemical similarity computational toxicity molecular docking pharmacokinetics target fishing
References
- Alicea-Velázquez, N.L., & Boggon, T.J. (2011). TheUse of Structural Biology in Janus Kinase Targeted Drug Discovery. Current Drug Targets, 12(4), 546- 555. doi: 10.2174/138945011794751528
- Andraos, R., Qian, Z., Bonenfant, D., Rubert, J., Vangrevelinghe, E., Scheufler, C., Marque, F., Régnier, C. H., De Pover, A., Ryckelynck, H., Bhagwat, N., Koppikar, P., Goel, A., Wyder, L., Tavares, G., Baffert, F., Pissot-Soldermann, C., Manley, P. W., Gaul, C., Voshol, H., & Radimerski, T. (2012). Modulation of Activation-Loop Phosphorylation by JAK Inhibitors Is Binding Mode Dependent. Cancer Discovery, 2(6), 512- 523. doi: 10.1158/2159-8290.CD-11-0324
Details
| Primary Language | English |
|---|---|
| Subjects | Pharmaceutical Chemistry |
| Journal Section | Research Article |
| Authors | |
| Publication Date | March 26, 2024 |
| Submission Date | August 15, 2023 |
| Published in Issue | Year 2024 Volume: 49 Issue: 1 |
